GENERAL INFO

Title: 000036849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.973820644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 -1.1660 0.0048 1.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3523 -61.3606 -73.8949 1.6512 -0.0035 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -532.973823284 Eh
Zero-point correction 0.173482 Eh
Thermal correction to Energy 0.183654 Eh
Thermal correction to Enthalpy 0.184598 Eh
Thermal correction to Gibbs Free Energy 0.137889 Eh
Sum of electronic and zero-point Energies -532.800341 Eh
Sum of electronic and thermal Energies -532.790169 Eh
Sum of electronic and thermal Enthalpies -532.789225 Eh
Sum of electronic and thermal Free Energies -532.835934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3454 1.1506 0.0043 1.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1802 -61.3957 -73.8950 1.7787 0.0015 0.0001

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